dodine_CONF352_gas

Title:	dodine_CONF352_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402000
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H29N3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
dodine_CONF352_gas
N	-1.539037	3.089858	0.883077
N	-0.965190	5.021904	-0.377958
N	0.556950	4.027652	1.030507
C	-0.927653	-2.242246	-0.061978
C	-0.212002	-3.430053	-0.694813
C	-2.339784	-2.049358	-0.603997
C	1.201740	-3.669372	-0.171562
C	-3.125544	-0.926974	0.068901
C	2.189656	-2.556431	-0.502775
C	-2.532724	0.462952	-0.133974
C	3.617176	-2.879304	-0.081088
C	-3.392032	1.565908	0.467546
C	4.606278	-1.766567	-0.403469
C	-2.818813	2.959034	0.243327
C	6.032309	-2.100105	0.008821
C	-0.729744	3.995468	0.516397
H	-0.346292	-1.331157	-0.223262
H	-0.971841	-2.383620	1.024117
H	-0.174459	-3.293575	-1.781404
H	-0.809250	-4.332176	-0.528273
H	-2.893795	-2.987090	-0.492928
H	-2.289197	-1.858941	-1.681866
H	1.577829	-4.608917	-0.588977
H	1.169416	-3.816602	0.913558
H	-4.150511	-0.936359	-0.315899
H	-3.207874	-1.133807	1.141607
H	2.166110	-2.363296	-1.581293
H	1.879351	-1.622691	-0.024167
H	-1.534508	0.523269	0.304729
H	-2.406113	0.646023	-1.208136
H	3.940791	-3.804734	-0.570254
H	3.641985	-3.085387	0.994695
H	-3.503122	1.400146	1.542960
H	-4.399115	1.527035	0.039514
H	4.287442	-0.844587	0.092115
H	4.575718	-1.555554	-1.476748
H	-2.778388	3.133882	-0.846883
H	-3.529171	3.696767	0.640683
H	6.719917	-1.288049	-0.228958
H	6.101500	-2.285373	1.082066
H	6.392691	-2.995340	-0.500641
H	-1.820119	4.960262	-0.903441
H	-0.178712	5.289688	-0.945519
H	0.674222	3.345818	1.762274
H	0.875003	4.941552	1.312648

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
N1	C16	1.268676
N1	C14	1.436740
N2	H42	1.005403
N2	C16	1.381621
N2	H43	1.006172
N3	H45	1.007956
N3	H44	1.007042
N3	C16	1.385975
C4	H17	1.092738
C4	H18	1.096149
C4	C6	1.524829
C4	C5	1.524310
C5	H19	1.095772
C5	C7	1.526346
C5	H20	1.094654
C6	H22	1.095728
C6	H21	1.094809
C6	C8	1.526419
C7	C9	1.524571
C7	H24	1.095540
C7	H23	1.094725
C8	C10	1.524627
C8	H26	1.095562
C8	H25	1.094859
C9	C11	1.523115
C9	H27	1.095927
C9	H28	1.094178
C10	H30	1.096982
C10	H29	1.092032
C10	C12	1.522087
C11	H32	1.095625
C11	H31	1.095642
C11	C13	1.523298
C12	H33	1.093770
C12	C14	1.523041
C12	H34	1.094961
C13	C15	1.521445
C13	H36	1.094252
C13	H35	1.094215
C14	H37	1.104882
C14	H38	1.098522
C15	H40	1.091314
C15	H39	1.090311
C15	H41	1.091271

Total SCF energy

	Value	Units
Total Energy	-677.20573350	Eh
Nuclear Repulsion	1086.66163985	Eh
Electronic Energy	-1763.86737335	Eh
One Electron Energy	-3071.45381747	Eh
Two Electron Energy	1307.58644412	Eh
Potential Energy	-1351.03732085	Eh
Kinetic Energy	673.83158735	Eh
Virial Ratio	2.00500740
Dispersion correction	-0.015443833	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.36400	-8.11417	0.24983
y	-16.06725	16.93585	0.86860
z	-3.11882	2.69402	-0.42480
μ [Debye]			2.53840

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.2057335	Eh
Final Single Point Energy	-677.22117733
Nuclear Repulsion	1086.66163985	Eh
Dispersion correction	-0.015443833	Eh

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